Abstract
We have studied the half-Heusler compounds RhVZ (Z = P, As, Sb) using Density Functional Theory (DFT). The method of the Full Potential Linearly Augmented Plane Wave (FP-LAPW) is employed in the Wien2k package for calculation of structural, elastic, mechanical, electronic, magnetic, and optical properties. Lattice constants are found in the range 5.67 − 5.80 Å. Analysis of elastic properties shows that two of the compounds namely RhVP and RhVAs are ductile while RhVSb is brittle in nature. All three compounds are half-metals as revealed from the band structures and Density of States (DoS) calculations. In all of them, spin-down channels have the small band gaps, while spin-up channels are conducting. These compounds follow the Slater-Pauling 18 (M T o t = Z T o t − 18) electron rule with the total magnetic moments in the range 1 − 2 μ B. Optical properties like dielectric function, refractive index, reflectivity, conductivity, and absorption coefficient are calculated and discussed.
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Ahmad, R., Mehmood, N. A Density Functional Theory Investigations of Half-Heusler Compounds RhVZ (Z = P, As, Sb). J Supercond Nov Magn 31, 1577–1586 (2018). https://doi.org/10.1007/s10948-017-4370-4
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DOI: https://doi.org/10.1007/s10948-017-4370-4